ab initio Study of Electronic Structure and Magnetic Properties of a Novel N ＊Two-Dimensional Copper（II）-Radical Complex [Cu（NTTmPy）2（N3）2]n

• Published in: Communications in theoretical physics Vol. 41; no. 1; pp. 119 - 122
• Main Author: YAOKai-Lun WANGLi-Qiang LIUZu-Li ZOUWei-Dong LUOShi-Jun ZUFeng-Xia ZHULin
• Format: Journal Article
• Language: English
• Published: 2004
• Subjects: 有机磁铁; 电子结构; 碳原子; 铁磁体; 铜原子
• ISSN: 0253-6102

The full-potential linearized augmented plane wave (FPLAPW) method with the generalized gradientapproximations (GGA) is applied to study the compound [Cu(NTTmPy)2(N3)2]n(NITmPy = 2 - (3' - PyridyX) -4, 4, 5, 5 - tetramethylimidazolin - 1 - oxyl - 3 - oxide). The total density of states (DOS) and the partial densityof states (pDOS) are calculated to explain the electronic and the magnetic properties of [Cu(NTTmPy)2(Na)2]n. It isfound that [Cu(NTTmPy)2(N3)2]n is stable in the ferromagnetic state and the magnetic moment of the molecule mainlycomes from the Cu atoms (0.518μB) with partial contribution from N, 0 atoms of nitronyl nitroxide radicals. Thereexist orbital hybridization between 3d orbital of Cu and p orbitals of N(1) (from pyridyl rings of the NITmPy ligands)and N(4) (from azido group) and the weak direct exchange interactions between Cu and 0 atoms of nitronyl nitroxides.In addition, the bridging carbon atom (C(6)) carries a significant negative spin density (-O.019μB). The sign alternationof the magnetic moment along the pyridyl ring is obtained, which agrees with experiments.